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Indione Blue

CAT: 0024-sc-295180ASize: 25 gDry Ice: NoHazardous: No
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CAT#:0024-sc-295180ASize:25 g
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CAS Number
4569-88-4

Chemical Information

Basic Blue 16

RN given refers to chloride

CAS Number4569-88-4
PubChem CID78326
IUPAC Name1-[(8-amino-3,7-dimethyl-10-phenylphenazin-10-ium-2-yl)diazenyl]naphthalen-2-ol chloride
Molecular FormulaC30H24ClN5O
Molecular Weight506.0
Topological Polar Surface Area87.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count37
Formal Charge0
Complexity770
SMILES
CC1=CC2=C(C=C1N)[N+](=C3C=C(C(=CC3=N2)C)N=NC4=C(C=CC5=CC=CC=C54)O)C6=CC=CC=C6.[Cl-]
InChI
InChI=1S/C30H23N5O.ClH/c1-18-14-25-27(16-23(18)31)35(21-9-4-3-5-10-21)28-17-24(19(2)15-26(28)32-25)33-34-30-22-11-7-6-8-20(22)12-13-29(30)36;/h3-17H,1-2H3,(H2,31,33,36);1H
InChIKey
SCMDRBZEIUMBBQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Basic Blue 16
CAS: 4569-88-4
CID: 78326
Formula: C30H24ClN5O
MW: 506.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.0
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass505.1669381
Monoisotopic Mass505.1669381
Topological Polar Surface Area87.7 Ų
Heavy Atom Count37
Formal Charge0
Complexity770
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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